MMsINC Database Search


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MMsINC code: MMs00785202

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H19N3O2/c1-28-22-13-7-10-18(23(22)29-16-17-8-3-2-4-9-17)14-19(15-25)24-26-20-11-5-6-12-21(20)27-24/h2-14H,16H2,1H3,(H,26,27)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.701 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.1393	SlogP: 5.48108	Reactive groups: 0

Topological Properties
Globularity: 0.141841	Sterimol/B1: 1.98354	Sterimol/B2: 4.13007	Sterimol/B3: 4.34347
Sterimol/B4: 10.895	Sterimol/L: 16.7049

Surface and Volume Properties
Accessible surface: 648.344	Positive charged surface: 391.451	Negative charged surface: 256.893	Volume: 374.5
Hydrophobic surface: 544.168	Hydrophilic surface: 104.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.